3-(iodomethyl)-1,5-dimethylpyrazole

C6H9IN2 — CID 90127080

IUPAC3-(iodomethyl)-1,5-dimethylpyrazole
SMILESCc1cc(CI)nn1C
InChIInChI=1S/C6H9IN2/c1-5-3-6(4-7)8-9(5)2/h3H,4H2,1-2H3
InChIKeyDFDCNLZNJMAPRH-UHFFFAOYSA-N
MW236.06 g/mol
LogP1.66
Rot. Bonds1

About 3-(iodomethyl)-1,5-dimethylpyrazole

3-(iodomethyl)-1,5-dimethylpyrazole (PubChem CID 90127080) has the molecular formula C6H9IN2 and a molecular weight of 236.06 g/mol. Its IUPAC name is 3-(iodomethyl)-1,5-dimethylpyrazole.

Molecular Properties

Compound Name3-(iodomethyl)-1,5-dimethylpyrazole
PubChem CID90127080
Molecular FormulaC6H9IN2
Molecular Weight236.06 g/mol
Exact Mass235.98
IUPAC Name3-(iodomethyl)-1,5-dimethylpyrazole
SMILESCc1cc(CI)nn1C
InChIInChI=1S/C6H9IN2/c1-5-3-6(4-7)8-9(5)2/h3H,4H2,1-2H3
InChIKeyDFDCNLZNJMAPRH-UHFFFAOYSA-N
XLogP1.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(iodomethyl)-1,5-dimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-1,5-dimethylpyrazole?
The IUPAC name of 3-(iodomethyl)-1,5-dimethylpyrazole (CID 90127080) is 3-(iodomethyl)-1,5-dimethylpyrazole.
What is the SMILES notation for 3-(iodomethyl)-1,5-dimethylpyrazole?
The canonical SMILES for 3-(iodomethyl)-1,5-dimethylpyrazole is Cc1cc(CI)nn1C.
What is the InChIKey of 3-(iodomethyl)-1,5-dimethylpyrazole?
The InChIKey is DFDCNLZNJMAPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2/c1-5-3-6(4-7)8-9(5)2/h3H,4H2,1-2H3.
What are the key properties of 3-(iodomethyl)-1,5-dimethylpyrazole?
3-(iodomethyl)-1,5-dimethylpyrazole has a molecular weight of 236.06 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-1,5-dimethylpyrazole is sourced from PubChem (CID 90127080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).